REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iyp_1_C DATA FIRST_RESID 9 DATA SEQUENCE SDRVRSLTLG NSTITTQESA NVVVGYGRWP EYLRDDEATA EDQPTQPDVA DATA SEQUENCE TCRFYTLESV QWEKNSAGWW WKFPEALKDM GLFGQNMLYH YLGRAGYTIH DATA SEQUENCE VQCNASKFHQ GCLLVVCVPE AEMGCSQTDK EVAAMNLTKG EAAHKFEPTK DATA SEQUENCE TNGEHTVQSI VCNAGMGVGV GNLTIYPHQW INLRTNNCAT IVMPYVNSVP DATA SEQUENCE MDNMFRHYNF TLMVIPFAPL DYAAQASEYV PVTVTIAPMC AEYNGLRLAY DATA SEQUENCE QQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.601 174.600 0.002 0.000 1.055 9 S CA 0.000 58.201 58.200 0.001 0.000 1.107 9 S CB 0.000 63.201 63.200 0.002 0.000 0.593 10 D N 3.749 124.151 120.400 0.003 0.000 2.349 10 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 10 D C 1.559 177.863 176.300 0.008 0.000 1.029 10 D CA -0.043 53.959 54.000 0.005 0.000 0.879 10 D CB 0.123 40.926 40.800 0.005 0.000 0.906 10 D HN 0.319 nan 8.370 nan 0.000 0.528 11 R N 0.687 121.192 120.500 0.008 0.000 2.066 11 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 11 R C 1.001 177.308 176.300 0.011 0.000 1.131 11 R CA 0.729 56.835 56.100 0.011 0.000 0.955 11 R CB -0.756 29.550 30.300 0.010 0.000 0.851 11 R HN 0.342 nan 8.270 nan 0.000 0.432 12 V N 0.128 120.045 119.914 0.006 0.000 2.649 12 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 12 V C 0.132 176.225 176.094 -0.001 0.000 1.055 12 V CA -0.749 61.553 62.300 0.002 0.000 1.023 12 V CB 1.286 33.109 31.823 -0.000 0.000 0.992 12 V HN 0.208 nan 8.190 nan 0.000 0.480 13 R N 2.892 123.387 120.500 -0.008 0.000 2.710 13 R HA 0.696 5.035 4.340 -0.000 0.000 0.270 13 R C -1.353 174.926 176.300 -0.034 0.000 1.021 13 R CA -0.278 55.814 56.100 -0.014 0.000 0.889 13 R CB 2.242 32.537 30.300 -0.009 0.000 1.243 13 R HN 0.926 nan 8.270 nan 0.000 0.464 14 S N 2.956 118.638 115.700 -0.030 0.000 2.538 14 S HA 0.616 5.086 4.470 -0.000 0.000 0.288 14 S C -1.410 173.177 174.600 -0.022 0.000 1.108 14 S CA -0.725 57.451 58.200 -0.040 0.000 0.971 14 S CB 1.042 64.229 63.200 -0.021 0.000 1.041 14 S HN 0.464 nan 8.310 nan 0.000 0.483 15 L N 3.506 124.709 121.223 -0.033 0.000 2.362 15 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 15 L C -0.618 176.352 176.870 0.166 0.000 0.998 15 L CA -0.650 54.234 54.840 0.074 0.000 0.820 15 L CB 2.348 44.451 42.059 0.075 0.000 1.270 15 L HN 0.580 nan 8.230 nan 0.000 0.415 16 T N 4.613 119.260 114.554 0.155 0.000 2.890 16 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 16 T C -0.531 174.189 174.700 0.033 0.000 0.993 16 T CA -0.345 61.823 62.100 0.113 0.000 0.979 16 T CB 1.095 69.993 68.868 0.049 0.000 0.967 16 T HN 0.307 nan 8.240 nan 0.000 0.441 17 L N 3.043 124.245 121.223 -0.036 0.000 2.441 17 L HA 0.625 4.965 4.340 -0.000 0.000 0.270 17 L C 0.971 177.745 176.870 -0.160 0.000 0.973 17 L CA -0.632 54.088 54.840 -0.201 0.000 0.842 17 L CB 1.447 43.184 42.059 -0.538 0.000 1.239 17 L HN 0.940 nan 8.230 nan 0.000 0.406 18 G N 3.404 112.144 108.800 -0.100 0.000 2.550 18 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.277 18 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.277 18 G C 0.420 175.301 174.900 -0.032 0.000 1.190 18 G CA 0.440 45.499 45.100 -0.069 0.000 0.971 18 G HN 0.904 nan 8.290 nan 0.000 0.559 19 N N 1.121 119.806 118.700 -0.025 0.000 2.295 19 N HA 0.267 5.007 4.740 -0.000 0.000 0.221 19 N C 0.451 175.970 175.510 0.016 0.000 1.129 19 N CA 0.959 54.009 53.050 0.001 0.000 0.836 19 N CB 0.241 38.732 38.487 0.008 0.000 1.040 19 N HN 1.277 nan 8.380 nan 0.000 0.494 20 S N -0.950 114.769 115.700 0.031 0.000 2.536 20 S HA 0.710 5.180 4.470 -0.000 0.000 0.298 20 S C -0.604 174.098 174.600 0.171 0.000 1.083 20 S CA -0.491 57.773 58.200 0.106 0.000 0.995 20 S CB 2.127 65.428 63.200 0.169 0.000 1.058 20 S HN 0.052 nan 8.310 nan 0.000 0.488 21 T N 2.597 117.219 114.554 0.113 0.000 2.971 21 T HA 0.506 4.856 4.350 -0.000 0.000 0.304 21 T C -0.736 173.920 174.700 -0.073 0.000 1.038 21 T CA -0.459 61.678 62.100 0.062 0.000 1.007 21 T CB 0.753 69.637 68.868 0.026 0.000 1.055 21 T HN 0.678 nan 8.240 nan 0.000 0.451 22 I N 2.122 122.574 120.570 -0.197 0.000 2.493 22 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 22 I C 0.164 176.154 176.117 -0.213 0.000 0.998 22 I CA -0.672 60.431 61.300 -0.329 0.000 1.137 22 I CB 2.156 39.714 38.000 -0.738 0.000 1.310 22 I HN 0.485 nan 8.210 nan 0.000 0.445 23 T N 3.029 117.496 114.554 -0.145 0.000 2.887 23 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 23 T C -0.551 174.118 174.700 -0.051 0.000 1.021 23 T CA -0.492 61.557 62.100 -0.084 0.000 1.000 23 T CB 1.976 70.816 68.868 -0.046 0.000 1.034 23 T HN 0.575 nan 8.240 nan 0.000 0.467 24 T N 2.220 116.755 114.554 -0.031 0.000 2.956 24 T HA 0.352 4.702 4.350 -0.000 0.000 0.312 24 T C -0.014 174.689 174.700 0.005 0.000 1.151 24 T CA -0.697 61.406 62.100 0.006 0.000 1.024 24 T CB 2.145 71.031 68.868 0.030 0.000 1.140 24 T HN 0.542 nan 8.240 nan 0.000 0.473 25 Q N 0.427 120.234 119.800 0.013 0.000 2.140 25 Q HA 0.223 4.563 4.340 -0.000 0.000 0.227 25 Q C -0.339 175.670 176.000 0.015 0.000 0.798 25 Q CA 0.092 55.901 55.803 0.010 0.000 0.987 25 Q CB 1.309 30.052 28.738 0.008 0.000 1.161 25 Q HN 0.605 nan 8.270 nan 0.000 0.480 26 E N 1.244 121.457 120.200 0.022 0.000 3.428 26 E HA 0.125 4.475 4.350 -0.000 0.000 0.286 26 E C -0.992 175.628 176.600 0.035 0.000 1.204 26 E CA -0.119 56.296 56.400 0.026 0.000 1.015 26 E CB 1.156 30.872 29.700 0.026 0.000 1.370 26 E HN 0.137 nan 8.360 nan 0.000 0.391 27 S N -0.465 115.256 115.700 0.035 0.000 2.767 27 S HA 0.814 5.284 4.470 -0.000 0.000 0.300 27 S C 0.254 174.875 174.600 0.034 0.000 1.123 27 S CA -0.739 57.486 58.200 0.043 0.000 0.992 27 S CB 2.050 65.279 63.200 0.048 0.000 1.138 27 S HN 0.203 nan 8.310 nan 0.000 0.550 28 A N 1.569 124.410 122.820 0.034 0.000 3.258 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.318 28 A C 0.281 177.876 177.584 0.019 0.000 0.990 28 A CA -0.587 51.466 52.037 0.027 0.000 0.885 28 A CB -1.147 17.875 19.000 0.035 0.000 1.090 28 A HN 0.958 nan 8.150 nan 0.000 0.479 29 N N -0.792 117.919 118.700 0.019 0.000 6.506 29 N HA -0.204 4.536 4.740 -0.000 0.000 0.396 29 N C -0.889 174.633 175.510 0.019 0.000 0.931 29 N CA 1.350 54.410 53.050 0.017 0.000 1.204 29 N CB -0.477 38.017 38.487 0.010 0.000 0.829 29 N HN 0.757 nan 8.380 nan 0.000 0.351 30 V N 1.114 121.041 119.914 0.020 0.000 2.612 30 V HA 0.392 4.511 4.120 -0.000 0.000 0.301 30 V C -0.131 175.959 176.094 -0.006 0.000 1.059 30 V CA -0.840 61.469 62.300 0.015 0.000 0.886 30 V CB 1.798 33.651 31.823 0.051 0.000 1.007 30 V HN 0.455 nan 8.190 nan 0.000 0.426 31 V N 5.436 125.318 119.914 -0.053 0.000 2.488 31 V HA 0.281 4.401 4.120 -0.000 0.000 0.277 31 V C 0.096 176.123 176.094 -0.112 0.000 1.046 31 V CA -0.240 62.009 62.300 -0.086 0.000 0.986 31 V CB 1.696 33.436 31.823 -0.137 0.000 0.989 31 V HN 0.626 nan 8.190 nan 0.000 0.475 32 V N 6.119 125.983 119.914 -0.083 0.000 2.259 32 V HA 0.521 4.641 4.120 -0.000 0.000 0.267 32 V C 1.198 177.206 176.094 -0.142 0.000 1.051 32 V CA 0.350 62.582 62.300 -0.113 0.000 0.830 32 V CB 0.054 31.917 31.823 0.068 0.000 1.080 32 V HN 1.163 nan 8.190 nan 0.000 0.467 33 G N 4.025 112.678 108.800 -0.244 0.000 2.627 33 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.400 33 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.400 33 G C 0.134 174.843 174.900 -0.318 0.000 1.334 33 G CA 1.005 45.922 45.100 -0.306 0.000 0.960 33 G HN 0.696 nan 8.290 nan 0.000 0.533 34 Y N 2.164 122.447 120.300 -0.028 0.000 2.955 34 Y HA 0.429 4.979 4.550 -0.000 0.000 0.386 34 Y C 1.824 177.732 175.900 0.013 0.000 1.069 34 Y CA 0.744 58.844 58.100 0.001 0.000 1.764 34 Y CB 0.096 38.559 38.460 0.004 0.000 1.646 34 Y HN 1.313 nan 8.280 nan 0.000 0.486 35 G N 0.113 108.968 108.800 0.092 0.000 2.199 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 35 G C 0.566 175.534 174.900 0.113 0.000 0.982 35 G CA -0.343 44.814 45.100 0.095 0.000 0.632 35 G HN 0.376 nan 8.290 nan 0.000 0.529 36 R N -0.805 119.762 120.500 0.112 0.000 2.598 36 R HA 0.536 4.876 4.340 -0.000 0.000 0.279 36 R C -0.664 175.715 176.300 0.132 0.000 0.984 36 R CA -0.712 55.463 56.100 0.126 0.000 0.999 36 R CB 1.346 31.709 30.300 0.104 0.000 1.114 36 R HN 0.225 nan 8.270 nan 0.000 0.493 37 W N 3.146 124.428 121.300 -0.030 0.000 2.666 37 W HA 0.350 5.010 4.660 -0.000 0.000 0.334 37 W C -2.473 174.001 176.519 -0.076 0.000 1.051 37 W CA -2.477 54.834 57.345 -0.058 0.000 1.224 37 W CB 1.556 30.981 29.460 -0.058 0.000 1.405 37 W HN 0.346 nan 8.180 nan 0.000 0.513 38 P HA -0.075 nan 4.420 nan 0.000 0.261 38 P C -1.120 176.165 177.300 -0.024 0.000 1.165 38 P CA 1.262 64.280 63.100 -0.137 0.000 0.759 38 P CB 0.490 32.007 31.700 -0.306 0.000 0.772 39 E N 1.466 121.608 120.200 -0.097 0.000 2.366 39 E HA 0.273 4.622 4.350 -0.000 0.000 0.278 39 E C -0.859 175.650 176.600 -0.152 0.000 0.923 39 E CA -0.773 55.562 56.400 -0.108 0.000 0.761 39 E CB 0.955 30.661 29.700 0.010 0.000 1.231 39 E HN 0.276 nan 8.360 nan 0.000 0.443 40 Y N 0.692 120.964 120.300 -0.046 0.000 2.426 40 Y HA 0.069 4.619 4.550 -0.000 0.000 0.344 40 Y C 0.529 176.384 175.900 -0.076 0.000 1.256 40 Y CA -0.226 57.823 58.100 -0.084 0.000 1.451 40 Y CB 0.257 38.674 38.460 -0.073 0.000 1.342 40 Y HN 0.381 nan 8.280 nan 0.000 0.600 41 L N 3.813 125.088 121.223 0.087 0.000 2.462 41 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 41 L C 0.094 176.979 176.870 0.026 0.000 1.166 41 L CA 0.029 54.877 54.840 0.012 0.000 0.880 41 L CB 0.025 42.057 42.059 -0.045 0.000 1.142 41 L HN 0.549 nan 8.230 nan 0.000 0.473 42 R N 3.485 123.999 120.500 0.023 0.000 2.577 42 R HA 0.122 4.462 4.340 -0.000 0.000 0.269 42 R C 0.580 176.885 176.300 0.008 0.000 1.084 42 R CA -0.608 55.503 56.100 0.019 0.000 1.163 42 R CB 0.471 30.785 30.300 0.023 0.000 1.100 42 R HN 0.659 nan 8.270 nan 0.000 0.547 43 D N 1.136 121.539 120.400 0.004 0.000 2.178 43 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 43 D C 0.812 177.115 176.300 0.006 0.000 0.974 43 D CA 1.342 55.343 54.000 0.002 0.000 0.841 43 D CB -0.008 40.791 40.800 -0.001 0.000 0.953 43 D HN 0.590 nan 8.370 nan 0.000 0.478 44 D N 0.267 120.672 120.400 0.010 0.000 2.319 44 D HA -0.041 4.599 4.640 -0.000 0.000 0.230 44 D C 0.765 177.074 176.300 0.015 0.000 1.094 44 D CA 0.276 54.283 54.000 0.012 0.000 0.856 44 D CB 0.025 40.832 40.800 0.012 0.000 0.915 44 D HN 0.276 nan 8.370 nan 0.000 0.517 45 E N -0.530 119.679 120.200 0.015 0.000 2.702 45 E HA 0.243 4.593 4.350 -0.000 0.000 0.225 45 E C 0.136 176.745 176.600 0.015 0.000 0.942 45 E CA -0.278 56.134 56.400 0.019 0.000 1.210 45 E CB 1.320 31.034 29.700 0.024 0.000 1.143 45 E HN 0.222 nan 8.360 nan 0.000 0.544 46 A N 0.571 123.396 122.820 0.009 0.000 2.304 46 A HA 0.431 4.751 4.320 -0.000 0.000 0.271 46 A C 0.821 178.413 177.584 0.012 0.000 1.091 46 A CA 0.050 52.089 52.037 0.004 0.000 0.812 46 A CB 0.756 19.754 19.000 -0.003 0.000 1.056 46 A HN 0.036 nan 8.150 nan 0.000 0.489 47 T N 0.340 114.903 114.554 0.014 0.000 3.176 47 T HA 0.333 4.683 4.350 -0.000 0.000 0.259 47 T C 0.972 175.691 174.700 0.033 0.000 0.978 47 T CA 0.609 62.724 62.100 0.026 0.000 1.050 47 T CB -0.328 68.560 68.868 0.033 0.000 1.136 47 T HN 1.091 nan 8.240 nan 0.000 0.465 48 A N 2.293 125.132 122.820 0.032 0.000 2.515 48 A HA 0.198 4.518 4.320 -0.000 0.000 0.263 48 A C 1.001 178.608 177.584 0.038 0.000 1.096 48 A CA -0.002 52.063 52.037 0.047 0.000 0.769 48 A CB -0.020 19.009 19.000 0.048 0.000 1.040 48 A HN 0.502 nan 8.150 nan 0.000 0.505 49 E N 1.585 121.810 120.200 0.043 0.000 2.208 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 49 E C 0.054 176.673 176.600 0.033 0.000 0.988 49 E CA 0.602 57.022 56.400 0.032 0.000 0.828 49 E CB -0.064 29.655 29.700 0.032 0.000 0.763 49 E HN 0.950 nan 8.360 nan 0.000 0.478 50 D N 1.477 121.905 120.400 0.047 0.000 2.423 50 D HA -0.109 4.531 4.640 -0.000 0.000 0.238 50 D C -0.045 176.279 176.300 0.039 0.000 1.142 50 D CA -0.003 54.027 54.000 0.049 0.000 0.884 50 D CB 0.545 41.389 40.800 0.073 0.000 1.199 50 D HN -0.109 nan 8.370 nan 0.000 0.438 51 Q N 1.776 121.595 119.800 0.032 0.000 2.286 51 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 51 Q C -1.943 174.073 176.000 0.027 0.000 1.028 51 Q CA -1.451 54.362 55.803 0.016 0.000 0.901 51 Q CB 0.591 29.334 28.738 0.008 0.000 1.183 51 Q HN 0.393 nan 8.270 nan 0.000 0.392 52 P HA 0.013 nan 4.420 nan 0.000 0.272 52 P C -0.718 176.584 177.300 0.003 0.000 1.240 52 P CA -0.262 62.841 63.100 0.005 0.000 0.791 52 P CB 1.024 32.694 31.700 -0.049 0.000 0.978 53 T N 0.410 114.982 114.554 0.029 0.000 2.855 53 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 53 T C -0.687 174.035 174.700 0.037 0.000 1.007 53 T CA -0.474 61.657 62.100 0.053 0.000 1.009 53 T CB 0.311 69.256 68.868 0.127 0.000 0.983 53 T HN 0.335 nan 8.240 nan 0.000 0.455 54 Q N 4.899 124.711 119.800 0.020 0.000 2.932 54 Q HA 0.255 4.595 4.340 -0.000 0.000 0.248 54 Q C -1.672 174.381 176.000 0.088 0.000 0.982 54 Q CA -1.830 53.989 55.803 0.028 0.000 0.730 54 Q CB 1.637 30.302 28.738 -0.121 0.000 1.249 54 Q HN 0.568 nan 8.270 nan 0.000 0.476 55 P HA -0.245 nan 4.420 nan 0.000 0.220 55 P C 0.280 177.656 177.300 0.126 0.000 1.144 55 P CA 1.490 64.682 63.100 0.154 0.000 0.800 55 P CB 0.443 32.277 31.700 0.224 0.000 0.772 56 D N -0.749 119.733 120.400 0.136 0.000 3.845 56 D HA -0.272 4.368 4.640 -0.000 0.000 0.144 56 D C 1.287 177.630 176.300 0.073 0.000 0.889 56 D CA 2.912 56.977 54.000 0.108 0.000 1.096 56 D CB -1.294 39.556 40.800 0.084 0.000 0.515 56 D HN -0.024 nan 8.370 nan 0.000 0.525 57 V N -1.642 118.299 119.914 0.045 0.000 2.688 57 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 57 V C 2.349 178.464 176.094 0.036 0.000 1.084 57 V CA 2.894 65.203 62.300 0.016 0.000 1.103 57 V CB -1.573 30.257 31.823 0.011 0.000 0.688 57 V HN 0.686 nan 8.190 nan 0.000 0.480 58 A N 1.547 124.416 122.820 0.081 0.000 1.930 58 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 58 A C 2.448 180.144 177.584 0.187 0.000 1.175 58 A CA 2.540 54.648 52.037 0.119 0.000 0.627 58 A CB -0.790 18.286 19.000 0.126 0.000 0.815 58 A HN 0.795 nan 8.150 nan 0.000 0.443 59 T N -5.525 109.162 114.554 0.222 0.000 2.978 59 T HA 0.083 4.432 4.350 -0.000 0.000 0.248 59 T C 0.609 175.415 174.700 0.177 0.000 1.018 59 T CA 0.433 62.753 62.100 0.366 0.000 1.026 59 T CB -0.637 68.572 68.868 0.568 0.000 1.032 59 T HN 0.222 nan 8.240 nan 0.000 0.485 60 C N 4.519 123.839 119.300 0.034 0.000 2.400 60 C HA 0.682 5.142 4.460 -0.000 0.000 0.457 60 C C 0.769 175.606 174.990 -0.255 0.000 1.020 60 C CA -1.242 57.698 59.018 -0.129 0.000 1.258 60 C CB -2.322 25.355 27.740 -0.106 0.000 1.532 60 C HN 0.648 nan 8.230 nan 0.000 0.537 61 R N -0.336 119.913 120.500 -0.418 0.000 2.781 61 R HA 0.612 4.952 4.340 -0.000 0.000 0.269 61 R C -1.446 174.423 176.300 -0.719 0.000 1.025 61 R CA -0.843 54.938 56.100 -0.532 0.000 0.914 61 R CB 0.624 30.680 30.300 -0.408 0.000 1.236 61 R HN 0.074 nan 8.270 nan 0.000 0.465 62 F N 1.539 121.262 119.950 -0.377 0.000 2.471 62 F HA 0.280 4.807 4.527 -0.000 0.000 0.365 62 F C -0.471 175.138 175.800 -0.319 0.000 1.095 62 F CA 0.113 57.942 58.000 -0.286 0.000 1.174 62 F CB 0.347 39.258 39.000 -0.147 0.000 1.105 62 F HN 0.273 nan 8.300 nan 0.000 0.535 63 Y N 1.526 121.934 120.300 0.180 0.000 2.342 63 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 63 Y C 0.419 176.374 175.900 0.092 0.000 0.965 63 Y CA -1.177 56.991 58.100 0.114 0.000 1.159 63 Y CB 1.214 39.726 38.460 0.085 0.000 1.157 63 Y HN 0.394 nan 8.280 nan 0.000 0.486 64 T N 5.458 120.143 114.554 0.218 0.000 2.771 64 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 64 T C 0.235 174.984 174.700 0.081 0.000 0.954 64 T CA -0.552 61.609 62.100 0.103 0.000 1.045 64 T CB 0.301 69.206 68.868 0.061 0.000 0.917 64 T HN 0.368 nan 8.240 nan 0.000 0.484 65 L N 1.946 123.179 121.223 0.018 0.000 2.400 65 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 65 L C 0.915 177.794 176.870 0.015 0.000 1.061 65 L CA -1.178 53.669 54.840 0.011 0.000 0.799 65 L CB 0.551 42.577 42.059 -0.055 0.000 1.240 65 L HN 0.579 nan 8.230 nan 0.000 0.461 66 E N 0.682 120.911 120.200 0.049 0.000 2.558 66 E HA 0.017 4.367 4.350 -0.000 0.000 0.255 66 E C -0.431 176.194 176.600 0.041 0.000 0.968 66 E CA -0.131 56.296 56.400 0.045 0.000 0.939 66 E CB 0.455 30.182 29.700 0.045 0.000 0.921 66 E HN 0.430 nan 8.360 nan 0.000 0.477 67 S N 1.421 117.130 115.700 0.016 0.000 2.589 67 S HA 0.200 4.669 4.470 -0.000 0.000 0.265 67 S C 0.041 174.620 174.600 -0.034 0.000 1.342 67 S CA -0.682 57.509 58.200 -0.015 0.000 1.005 67 S CB 0.935 64.140 63.200 0.008 0.000 0.909 67 S HN 0.267 nan 8.310 nan 0.000 0.555 68 V N 1.320 121.154 119.914 -0.133 0.000 2.962 68 V HA 0.426 4.546 4.120 -0.000 0.000 0.313 68 V C -0.323 175.639 176.094 -0.220 0.000 1.099 68 V CA -0.833 61.312 62.300 -0.258 0.000 0.971 68 V CB 1.968 33.383 31.823 -0.680 0.000 1.028 68 V HN 0.831 nan 8.190 nan 0.000 0.430 69 Q N 2.126 121.893 119.800 -0.056 0.000 2.278 69 Q HA 0.250 4.590 4.340 -0.000 0.000 0.257 69 Q C -1.556 174.624 176.000 0.301 0.000 0.928 69 Q CA -0.616 55.243 55.803 0.093 0.000 0.932 69 Q CB 1.280 30.170 28.738 0.253 0.000 1.221 69 Q HN 0.727 nan 8.270 nan 0.000 0.434 70 W N 5.106 126.463 121.300 0.094 0.000 2.332 70 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 70 W C -1.000 175.688 176.519 0.282 0.000 1.149 70 W CA -0.754 56.795 57.345 0.340 0.000 1.271 70 W CB 0.500 30.125 29.460 0.276 0.000 1.243 70 W HN 0.679 nan 8.180 nan 0.000 0.459 71 E N 3.779 124.351 120.200 0.620 0.000 2.263 71 E HA 0.177 4.527 4.350 -0.000 0.000 0.264 71 E C 0.821 177.538 176.600 0.195 0.000 0.923 71 E CA -0.835 55.745 56.400 0.300 0.000 0.802 71 E CB 2.152 32.016 29.700 0.274 0.000 1.228 71 E HN 0.273 nan 8.360 nan 0.000 0.417 72 K N 0.960 121.394 120.400 0.055 0.000 2.362 72 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 72 K C 1.019 177.655 176.600 0.061 0.000 1.045 72 K CA 1.207 57.485 56.287 -0.016 0.000 0.936 72 K CB -0.111 32.329 32.500 -0.099 0.000 0.747 72 K HN 0.420 nan 8.250 nan 0.000 0.467 73 N N -0.627 118.135 118.700 0.103 0.000 2.200 73 N HA 0.006 4.745 4.740 -0.000 0.000 0.224 73 N C -0.550 175.018 175.510 0.097 0.000 1.179 73 N CA -0.170 52.930 53.050 0.084 0.000 0.877 73 N CB 0.563 39.085 38.487 0.058 0.000 1.072 73 N HN -0.223 nan 8.380 nan 0.000 0.519 74 S N 0.520 116.329 115.700 0.181 0.000 2.549 74 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 74 S C 1.110 175.659 174.600 -0.085 0.000 1.320 74 S CA -0.138 58.114 58.200 0.087 0.000 1.058 74 S CB 1.472 64.855 63.200 0.305 0.000 0.882 74 S HN 0.531 nan 8.310 nan 0.000 0.498 75 A N 2.567 125.245 122.820 -0.236 0.000 2.140 75 A HA 0.646 4.966 4.320 -0.000 0.000 0.209 75 A C 1.014 178.408 177.584 -0.318 0.000 1.181 75 A CA 0.562 52.475 52.037 -0.206 0.000 0.824 75 A CB -0.176 18.767 19.000 -0.094 0.000 0.879 75 A HN 1.254 nan 8.150 nan 0.000 0.480 76 G N -2.863 105.507 108.800 -0.717 0.000 2.369 76 G HA2 0.333 4.293 3.960 -0.000 0.000 0.307 76 G HA3 0.333 4.293 3.960 -0.000 0.000 0.307 76 G C -1.408 172.965 174.900 -0.879 0.000 1.327 76 G CA -0.576 44.127 45.100 -0.662 0.000 0.963 76 G HN 0.425 nan 8.290 nan 0.000 0.590 77 W N -1.520 119.889 121.300 0.182 0.000 3.042 77 W HA 0.694 5.354 4.660 -0.000 0.000 0.342 77 W C -1.250 175.177 176.519 -0.154 0.000 1.240 77 W CA -0.633 56.556 57.345 -0.260 0.000 1.166 77 W CB 2.082 31.266 29.460 -0.460 0.000 1.469 77 W HN 1.170 nan 8.180 nan 0.000 0.579 78 W N 0.817 121.803 121.300 -0.523 0.000 3.571 78 W HA 0.675 5.335 4.660 -0.000 0.000 0.294 78 W C -2.338 173.915 176.519 -0.443 0.000 1.257 78 W CA -1.731 55.455 57.345 -0.265 0.000 1.206 78 W CB 0.404 29.733 29.460 -0.219 0.000 1.325 78 W HN 0.358 nan 8.180 nan 0.000 0.546 79 W N 2.819 124.277 121.300 0.263 0.000 2.864 79 W HA 0.571 5.230 4.660 -0.000 0.000 0.343 79 W C -0.659 175.802 176.519 -0.097 0.000 1.109 79 W CA -1.336 55.978 57.345 -0.052 0.000 1.192 79 W CB 2.899 32.245 29.460 -0.189 0.000 1.426 79 W HN 0.216 nan 8.180 nan 0.000 0.529 80 K N 1.862 122.145 120.400 -0.196 0.000 2.376 80 K HA 0.548 4.868 4.320 -0.000 0.000 0.257 80 K C -1.216 175.026 176.600 -0.596 0.000 0.939 80 K CA -0.607 55.512 56.287 -0.281 0.000 0.809 80 K CB 1.803 34.128 32.500 -0.292 0.000 1.121 80 K HN 0.116 nan 8.250 nan 0.000 0.425 81 F N 2.559 122.256 119.950 -0.422 0.000 2.556 81 F HA 0.357 4.884 4.527 -0.000 0.000 0.327 81 F C -1.336 174.308 175.800 -0.259 0.000 1.059 81 F CA -2.321 55.408 58.000 -0.452 0.000 0.953 81 F CB 1.122 39.562 39.000 -0.933 0.000 1.227 81 F HN 0.398 nan 8.300 nan 0.000 0.478 82 P HA -0.076 nan 4.420 nan 0.000 0.245 82 P C 1.047 178.417 177.300 0.115 0.000 1.212 82 P CA 0.701 63.940 63.100 0.232 0.000 0.774 82 P CB 0.367 32.327 31.700 0.432 0.000 0.999 83 E N 1.893 122.131 120.200 0.064 0.000 2.086 83 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 83 E C 1.849 178.447 176.600 -0.004 0.000 1.012 83 E CA 1.893 58.342 56.400 0.081 0.000 0.812 83 E CB -0.760 29.076 29.700 0.226 0.000 0.743 83 E HN 0.171 nan 8.360 nan 0.000 0.453 84 A N 0.488 123.191 122.820 -0.196 0.000 2.131 84 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 84 A C 2.070 179.616 177.584 -0.063 0.000 1.158 84 A CA 1.067 52.961 52.037 -0.239 0.000 0.665 84 A CB -0.379 18.226 19.000 -0.660 0.000 0.795 84 A HN 0.301 nan 8.150 nan 0.000 0.460 85 L N -0.573 120.684 121.223 0.058 0.000 2.928 85 L HA 0.098 4.438 4.340 -0.000 0.000 0.246 85 L C 1.733 178.678 176.870 0.124 0.000 1.239 85 L CA 0.160 55.091 54.840 0.152 0.000 1.035 85 L CB 0.008 42.293 42.059 0.376 0.000 1.360 85 L HN 0.502 nan 8.230 nan 0.000 0.529 86 K N -1.187 119.261 120.400 0.080 0.000 2.211 86 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 86 K C 0.259 176.923 176.600 0.107 0.000 1.050 86 K CA 1.139 57.489 56.287 0.105 0.000 0.945 86 K CB 0.116 32.806 32.500 0.317 0.000 0.732 86 K HN 0.216 nan 8.250 nan 0.000 0.451 87 D N 0.533 120.972 120.400 0.066 0.000 2.501 87 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 87 D C -0.340 175.955 176.300 -0.007 0.000 1.198 87 D CA 0.007 54.034 54.000 0.044 0.000 0.830 87 D CB 0.483 41.311 40.800 0.046 0.000 1.014 87 D HN 0.145 nan 8.370 nan 0.000 0.496 88 M N 0.917 120.471 119.600 -0.077 0.000 2.069 88 M HA 0.289 4.769 4.480 -0.000 0.000 0.349 88 M C 1.356 177.509 176.300 -0.244 0.000 1.194 88 M CA -0.302 54.829 55.300 -0.282 0.000 1.081 88 M CB 0.319 32.505 32.600 -0.689 0.000 1.500 88 M HN 0.103 nan 8.290 nan 0.000 0.438 89 G N 3.674 112.458 108.800 -0.027 0.000 2.629 89 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.335 89 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.335 89 G C 0.850 175.832 174.900 0.138 0.000 1.347 89 G CA 0.370 45.547 45.100 0.128 0.000 0.979 89 G HN 0.687 nan 8.290 nan 0.000 0.534 90 L N -0.391 120.963 121.223 0.218 0.000 2.395 90 L HA 0.166 4.506 4.340 -0.000 0.000 0.218 90 L C 2.573 179.560 176.870 0.196 0.000 1.130 90 L CA 0.943 55.894 54.840 0.185 0.000 0.826 90 L CB -0.316 41.855 42.059 0.185 0.000 0.941 90 L HN 0.463 nan 8.230 nan 0.000 0.451 91 F N 1.053 121.086 119.950 0.138 0.000 2.171 91 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 91 F C 2.124 177.950 175.800 0.044 0.000 1.090 91 F CA 1.461 59.550 58.000 0.149 0.000 1.293 91 F CB -0.419 38.709 39.000 0.215 0.000 1.013 91 F HN -0.030 nan 8.300 nan 0.000 0.486 92 G N -0.636 108.133 108.800 -0.052 0.000 2.464 92 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 92 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 92 G C 1.439 176.312 174.900 -0.045 0.000 1.138 92 G CA 0.270 45.303 45.100 -0.111 0.000 0.793 92 G HN 0.291 nan 8.290 nan 0.000 0.539 93 Q N 0.753 120.566 119.800 0.022 0.000 2.119 93 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 93 Q C 2.186 178.267 176.000 0.136 0.000 0.972 93 Q CA 1.060 56.943 55.803 0.133 0.000 0.847 93 Q CB -0.456 28.380 28.738 0.164 0.000 0.903 93 Q HN 0.559 nan 8.270 nan 0.000 0.433 94 N N -0.203 118.424 118.700 -0.122 0.000 2.331 94 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 94 N C 1.717 177.051 175.510 -0.294 0.000 1.019 94 N CA 0.683 53.526 53.050 -0.345 0.000 0.881 94 N CB -0.002 37.719 38.487 -1.276 0.000 0.972 94 N HN 0.176 nan 8.380 nan 0.000 0.435 95 M N -0.041 119.369 119.600 -0.318 0.000 2.175 95 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 95 M C 1.584 177.928 176.300 0.073 0.000 1.063 95 M CA 1.193 56.327 55.300 -0.276 0.000 1.119 95 M CB -0.144 32.092 32.600 -0.607 0.000 1.377 95 M HN 0.162 nan 8.290 nan 0.000 0.415 96 L N -1.615 119.722 121.223 0.190 0.000 2.023 96 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 96 L C 2.073 178.945 176.870 0.004 0.000 1.073 96 L CA 1.369 56.336 54.840 0.213 0.000 0.745 96 L CB -0.770 41.274 42.059 -0.025 0.000 0.900 96 L HN 0.208 nan 8.230 nan 0.000 0.435 97 Y N -1.544 118.796 120.300 0.065 0.000 2.561 97 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 97 Y C 0.569 176.333 175.900 -0.227 0.000 1.141 97 Y CA 0.102 58.154 58.100 -0.079 0.000 1.303 97 Y CB -0.297 38.066 38.460 -0.161 0.000 1.015 97 Y HN 0.204 nan 8.280 nan 0.000 0.547 98 H N -2.885 116.272 119.070 0.145 0.000 2.569 98 H HA 0.148 4.704 4.556 -0.000 0.000 0.357 98 H C 0.164 175.609 175.328 0.196 0.000 1.153 98 H CA -0.948 55.192 56.048 0.154 0.000 1.193 98 H CB 0.997 30.828 29.762 0.115 0.000 1.602 98 H HN -0.053 nan 8.280 nan 0.000 0.523 99 Y N 1.926 122.345 120.300 0.199 0.000 2.314 99 Y HA 0.260 4.810 4.550 -0.000 0.000 0.294 99 Y C -0.518 175.464 175.900 0.137 0.000 1.119 99 Y CA 0.832 59.012 58.100 0.134 0.000 1.179 99 Y CB 0.289 38.809 38.460 0.100 0.000 1.025 99 Y HN 0.374 nan 8.280 nan 0.000 0.541 100 L N 0.346 121.525 121.223 -0.075 0.000 2.342 100 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 100 L C 0.077 176.951 176.870 0.007 0.000 1.008 100 L CA -0.665 54.053 54.840 -0.202 0.000 0.818 100 L CB 2.038 43.941 42.059 -0.260 0.000 1.296 100 L HN 0.148 nan 8.230 nan 0.000 0.427 101 G N 1.176 109.950 108.800 -0.043 0.000 2.690 101 G HA2 0.743 4.702 3.960 -0.000 0.000 0.291 101 G HA3 0.743 4.702 3.960 -0.000 0.000 0.291 101 G C -1.955 172.836 174.900 -0.181 0.000 1.403 101 G CA -0.562 44.508 45.100 -0.051 0.000 0.864 101 G HN 0.517 nan 8.290 nan 0.000 0.480 102 R N -0.139 120.170 120.500 -0.318 0.000 2.560 102 R HA 0.620 4.959 4.340 -0.000 0.000 0.267 102 R C -1.467 174.618 176.300 -0.358 0.000 1.150 102 R CA -0.338 55.481 56.100 -0.468 0.000 0.997 102 R CB 1.459 31.357 30.300 -0.671 0.000 1.250 102 R HN 1.228 nan 8.270 nan 0.000 0.433 103 A N 1.860 124.535 122.820 -0.241 0.000 2.594 103 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 103 A C -0.082 177.176 177.584 -0.544 0.000 1.105 103 A CA -0.153 51.625 52.037 -0.432 0.000 0.694 103 A CB 1.394 20.078 19.000 -0.528 0.000 1.291 103 A HN 0.770 nan 8.150 nan 0.000 0.410 104 G N -1.107 107.300 108.800 -0.656 0.000 2.664 104 G HA2 0.471 4.431 3.960 -0.000 0.000 0.216 104 G HA3 0.471 4.431 3.960 -0.000 0.000 0.216 104 G C -0.109 174.492 174.900 -0.498 0.000 1.243 104 G CA 0.528 45.334 45.100 -0.489 0.000 0.859 104 G HN 1.255 nan 8.290 nan 0.000 0.574 105 Y N -1.183 118.984 120.300 -0.221 0.000 2.577 105 Y HA -0.148 4.402 4.550 -0.000 0.000 0.021 105 Y C -0.573 175.147 175.900 -0.300 0.000 1.787 105 Y CA -0.192 57.764 58.100 -0.240 0.000 1.371 105 Y CB -0.996 37.371 38.460 -0.154 0.000 2.023 105 Y HN 0.213 nan 8.280 nan 0.000 0.263 106 T N 5.202 119.707 114.554 -0.082 0.000 2.991 106 T HA 0.552 4.902 4.350 -0.000 0.000 0.347 106 T C -0.298 174.416 174.700 0.024 0.000 1.122 106 T CA -0.633 61.410 62.100 -0.094 0.000 1.062 106 T CB 0.183 69.003 68.868 -0.080 0.000 1.043 106 T HN 0.321 nan 8.240 nan 0.000 0.491 107 I N 3.374 123.905 120.570 -0.065 0.000 2.471 107 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 107 I C 0.409 176.545 176.117 0.032 0.000 1.079 107 I CA -0.110 61.152 61.300 -0.063 0.000 1.398 107 I CB 0.093 38.007 38.000 -0.144 0.000 1.403 107 I HN 0.554 nan 8.210 nan 0.000 0.530 108 H N 5.668 124.684 119.070 -0.090 0.000 3.036 108 H HA 0.557 5.113 4.556 -0.000 0.000 0.295 108 H C -1.482 173.759 175.328 -0.146 0.000 1.124 108 H CA -0.613 55.362 56.048 -0.121 0.000 1.507 108 H CB 0.854 30.506 29.762 -0.183 0.000 1.591 108 H HN 0.316 nan 8.280 nan 0.000 0.510 109 V N 5.729 125.396 119.914 -0.413 0.000 2.406 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 109 V C -0.006 175.807 176.094 -0.468 0.000 1.043 109 V CA -0.433 61.640 62.300 -0.378 0.000 0.915 109 V CB 1.140 32.831 31.823 -0.219 0.000 0.988 109 V HN 0.757 nan 8.190 nan 0.000 0.466 110 Q N 2.774 122.337 119.800 -0.395 0.000 2.235 110 Q HA 0.738 5.078 4.340 -0.000 0.000 0.256 110 Q C -0.585 175.325 176.000 -0.150 0.000 0.951 110 Q CA -0.333 55.298 55.803 -0.287 0.000 0.890 110 Q CB 2.118 30.719 28.738 -0.228 0.000 1.279 110 Q HN 0.787 nan 8.270 nan 0.000 0.444 111 C N 3.591 122.845 119.300 -0.078 0.000 3.098 111 C HA 0.307 4.767 4.460 -0.000 0.000 0.391 111 C C -1.820 173.192 174.990 0.037 0.000 1.088 111 C CA -0.764 58.254 59.018 -0.001 0.000 1.294 111 C CB -0.313 27.460 27.740 0.056 0.000 1.677 111 C HN 1.005 nan 8.230 nan 0.000 0.510 112 N N 4.043 122.745 118.700 0.004 0.000 2.384 112 N HA 0.853 5.593 4.740 -0.000 0.000 0.301 112 N C -0.053 175.425 175.510 -0.053 0.000 1.133 112 N CA 0.132 53.179 53.050 -0.006 0.000 0.853 112 N CB 2.428 40.902 38.487 -0.022 0.000 1.241 112 N HN 0.796 nan 8.380 nan 0.000 0.502 113 A N 0.934 123.703 122.820 -0.085 0.000 2.497 113 A HA 0.727 5.047 4.320 -0.000 0.000 0.186 113 A C -0.504 176.942 177.584 -0.230 0.000 1.242 113 A CA 0.500 52.374 52.037 -0.271 0.000 1.625 113 A CB -0.138 18.722 19.000 -0.234 0.000 2.054 113 A HN 1.138 nan 8.150 nan 0.000 0.753 114 S N -1.666 113.966 115.700 -0.112 0.000 2.615 114 S HA 0.386 4.856 4.470 -0.000 0.000 0.268 114 S C -0.517 174.175 174.600 0.155 0.000 1.146 114 S CA -0.050 58.196 58.200 0.076 0.000 0.818 114 S CB 0.816 64.129 63.200 0.189 0.000 1.111 114 S HN 0.455 nan 8.310 nan 0.000 0.465 115 K N -0.254 120.211 120.400 0.109 0.000 2.574 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 115 K C 0.026 176.490 176.600 -0.227 0.000 1.035 115 K CA 1.157 57.400 56.287 -0.073 0.000 0.982 115 K CB -0.458 31.935 32.500 -0.179 0.000 0.795 115 K HN 0.552 nan 8.250 nan 0.000 0.491 116 F N -0.877 119.162 119.950 0.150 0.000 2.704 116 F HA 0.152 4.679 4.527 -0.000 0.000 0.304 116 F C 0.585 176.448 175.800 0.105 0.000 1.094 116 F CA -0.375 57.694 58.000 0.116 0.000 1.275 116 F CB 0.254 39.307 39.000 0.088 0.000 1.073 116 F HN -0.056 nan 8.300 nan 0.000 0.586 117 H N 0.227 119.398 119.070 0.167 0.000 2.517 117 H HA 0.572 5.128 4.556 -0.000 0.000 0.346 117 H C -0.239 175.130 175.328 0.069 0.000 1.222 117 H CA -0.691 55.437 56.048 0.134 0.000 1.314 117 H CB 0.903 30.721 29.762 0.093 0.000 1.609 117 H HN 0.066 nan 8.280 nan 0.000 0.571 118 Q N -0.016 119.875 119.800 0.152 0.000 2.435 118 Q HA 0.690 5.030 4.340 -0.000 0.000 0.282 118 Q C -1.065 174.968 176.000 0.056 0.000 1.020 118 Q CA -1.251 54.608 55.803 0.094 0.000 0.820 118 Q CB 2.964 31.737 28.738 0.058 0.000 1.436 118 Q HN 0.910 nan 8.270 nan 0.000 0.395 119 G N -0.385 108.514 108.800 0.165 0.000 2.347 119 G HA2 0.400 4.360 3.960 -0.000 0.000 0.303 119 G HA3 0.400 4.360 3.960 -0.000 0.000 0.303 119 G C -1.967 173.256 174.900 0.537 0.000 1.481 119 G CA -0.198 45.103 45.100 0.337 0.000 0.914 119 G HN 0.946 nan 8.290 nan 0.000 0.638 120 C N 1.290 120.977 119.300 0.645 0.000 2.599 120 C HA 0.746 5.206 4.460 -0.000 0.000 0.354 120 C C -0.197 175.084 174.990 0.486 0.000 1.092 120 C CA -0.597 58.726 59.018 0.508 0.000 1.280 120 C CB -0.443 27.525 27.740 0.380 0.000 1.829 120 C HN 0.780 nan 8.230 nan 0.000 0.454 121 L N 4.411 125.821 121.223 0.312 0.000 2.358 121 L HA 0.677 5.017 4.340 -0.000 0.000 0.268 121 L C -0.453 176.491 176.870 0.124 0.000 1.032 121 L CA -0.831 54.082 54.840 0.122 0.000 0.805 121 L CB 1.489 43.477 42.059 -0.120 0.000 1.253 121 L HN 0.499 nan 8.230 nan 0.000 0.452 122 L N 2.142 123.322 121.223 -0.072 0.000 2.366 122 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 122 L C -0.776 175.948 176.870 -0.243 0.000 1.010 122 L CA -0.244 54.282 54.840 -0.523 0.000 0.879 122 L CB 1.356 42.962 42.059 -0.754 0.000 1.228 122 L HN 0.193 nan 8.230 nan 0.000 0.439 123 V N 5.907 125.698 119.914 -0.206 0.000 2.389 123 V HA 0.485 4.604 4.120 -0.000 0.000 0.264 123 V C 0.062 176.126 176.094 -0.050 0.000 1.049 123 V CA -0.244 62.019 62.300 -0.061 0.000 0.932 123 V CB 1.047 32.835 31.823 -0.058 0.000 1.011 123 V HN 0.522 nan 8.190 nan 0.000 0.475 124 V N 3.893 123.824 119.914 0.029 0.000 2.962 124 V HA 0.452 4.572 4.120 -0.000 0.000 0.313 124 V C -0.415 175.727 176.094 0.081 0.000 1.099 124 V CA -0.616 61.714 62.300 0.049 0.000 0.971 124 V CB 2.366 34.211 31.823 0.036 0.000 1.028 124 V HN 0.851 nan 8.190 nan 0.000 0.430 125 C N 3.124 122.439 119.300 0.024 0.000 2.291 125 C HA 0.597 5.057 4.460 -0.000 0.000 0.322 125 C C 0.104 175.033 174.990 -0.102 0.000 1.205 125 C CA -0.686 58.339 59.018 0.013 0.000 1.495 125 C CB 0.521 28.133 27.740 -0.215 0.000 2.127 125 C HN 0.608 nan 8.230 nan 0.000 0.452 126 V N 6.511 126.354 119.914 -0.120 0.000 2.318 126 V HA 0.274 4.394 4.120 -0.000 0.000 0.271 126 V C -2.219 173.768 176.094 -0.178 0.000 1.030 126 V CA -1.442 60.541 62.300 -0.528 0.000 0.844 126 V CB 1.027 32.523 31.823 -0.544 0.000 1.015 126 V HN 0.657 nan 8.190 nan 0.000 0.460 127 P HA 0.157 nan 4.420 nan 0.000 0.271 127 P C 0.107 177.444 177.300 0.062 0.000 1.216 127 P CA 0.111 63.256 63.100 0.075 0.000 0.771 127 P CB 0.329 32.101 31.700 0.120 0.000 0.864 128 E N 0.680 120.956 120.200 0.126 0.000 2.228 128 E HA -0.239 4.111 4.350 -0.000 0.000 0.213 128 E C -0.170 176.478 176.600 0.081 0.000 1.282 128 E CA 0.865 57.350 56.400 0.143 0.000 0.707 128 E CB -1.805 27.976 29.700 0.136 0.000 1.150 128 E HN 0.570 nan 8.360 nan 0.000 0.362 129 A N 1.606 124.457 122.820 0.051 0.000 3.051 129 A HA 0.089 4.409 4.320 -0.000 0.000 0.257 129 A C 0.670 178.247 177.584 -0.012 0.000 1.785 129 A CA 0.056 52.083 52.037 -0.017 0.000 1.420 129 A CB -0.337 18.625 19.000 -0.064 0.000 1.063 129 A HN 0.273 nan 8.150 nan 0.000 0.630 130 E N 1.368 121.583 120.200 0.024 0.000 2.415 130 E HA 0.226 4.576 4.350 -0.000 0.000 0.260 130 E C -0.068 176.515 176.600 -0.028 0.000 1.016 130 E CA 0.335 56.748 56.400 0.022 0.000 0.924 130 E CB 0.268 29.988 29.700 0.034 0.000 0.961 130 E HN 0.636 nan 8.360 nan 0.000 0.459 131 M N 2.591 122.156 119.600 -0.057 0.000 2.598 131 M HA 0.436 4.916 4.480 -0.000 0.000 0.317 131 M C 0.478 176.745 176.300 -0.055 0.000 1.201 131 M CA -0.798 54.440 55.300 -0.103 0.000 0.971 131 M CB 1.928 34.391 32.600 -0.227 0.000 1.657 131 M HN 0.515 nan 8.290 nan 0.000 0.470 132 G N -0.147 108.622 108.800 -0.052 0.000 2.488 132 G HA2 0.479 4.439 3.960 -0.000 0.000 0.318 132 G HA3 0.479 4.439 3.960 -0.000 0.000 0.318 132 G C -1.316 173.577 174.900 -0.011 0.000 1.188 132 G CA -0.460 44.628 45.100 -0.021 0.000 0.944 132 G HN 0.833 nan 8.290 nan 0.000 0.495 133 C N -0.418 118.888 119.300 0.009 0.000 2.364 133 C HA 0.564 5.024 4.460 -0.000 0.000 0.356 133 C C 2.183 177.183 174.990 0.018 0.000 1.201 133 C CA -0.137 58.896 59.018 0.024 0.000 2.227 133 C CB 1.024 28.792 27.740 0.047 0.000 2.387 133 C HN 0.756 nan 8.230 nan 0.000 0.546 134 S N 1.231 116.942 115.700 0.019 0.000 2.348 134 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 134 S C 0.581 175.184 174.600 0.004 0.000 1.033 134 S CA 1.328 59.535 58.200 0.011 0.000 1.010 134 S CB -0.237 62.966 63.200 0.006 0.000 0.891 134 S HN 0.848 nan 8.310 nan 0.000 0.442 135 Q N 1.655 121.455 119.800 0.001 0.000 2.456 135 Q HA 0.191 4.531 4.340 -0.000 0.000 0.234 135 Q C 1.014 177.021 176.000 0.012 0.000 1.061 135 Q CA -0.186 55.616 55.803 -0.002 0.000 0.896 135 Q CB 0.777 29.503 28.738 -0.019 0.000 1.233 135 Q HN 0.537 nan 8.270 nan 0.000 0.506 136 T N -1.324 113.236 114.554 0.010 0.000 2.896 136 T HA -0.246 4.104 4.350 -0.000 0.000 0.270 136 T C 1.038 175.749 174.700 0.017 0.000 1.104 136 T CA 1.839 63.947 62.100 0.013 0.000 1.115 136 T CB 0.045 68.917 68.868 0.008 0.000 0.843 136 T HN 0.461 nan 8.240 nan 0.000 0.523 137 D N 0.462 120.872 120.400 0.018 0.000 2.348 137 D HA 0.166 4.805 4.640 -0.000 0.000 0.211 137 D C 0.873 177.195 176.300 0.036 0.000 0.998 137 D CA 0.407 54.420 54.000 0.021 0.000 0.873 137 D CB 0.285 41.094 40.800 0.015 0.000 0.925 137 D HN 0.504 nan 8.370 nan 0.000 0.524 138 K N -0.243 120.188 120.400 0.051 0.000 2.354 138 K HA 0.391 4.711 4.320 -0.000 0.000 0.238 138 K C -0.088 176.575 176.600 0.106 0.000 1.068 138 K CA -0.917 55.429 56.287 0.098 0.000 0.925 138 K CB 1.149 33.730 32.500 0.136 0.000 1.286 138 K HN -0.146 nan 8.250 nan 0.000 0.500 139 E N 0.416 120.705 120.200 0.149 0.000 2.281 139 E HA 0.385 4.735 4.350 -0.000 0.000 0.257 139 E C -0.576 176.100 176.600 0.126 0.000 0.971 139 E CA -0.822 55.630 56.400 0.087 0.000 0.839 139 E CB 1.486 31.195 29.700 0.015 0.000 1.238 139 E HN 0.165 nan 8.360 nan 0.000 0.412 140 V N 0.142 120.094 119.914 0.064 0.000 2.834 140 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 140 V C -0.059 176.051 176.094 0.027 0.000 1.060 140 V CA -0.839 61.505 62.300 0.073 0.000 0.989 140 V CB 1.609 33.462 31.823 0.049 0.000 1.041 140 V HN 0.756 nan 8.190 nan 0.000 0.459 141 A N 1.474 124.322 122.820 0.047 0.000 2.330 141 A HA 0.762 5.082 4.320 -0.000 0.000 0.327 141 A C 1.090 178.706 177.584 0.054 0.000 1.155 141 A CA 0.060 52.112 52.037 0.024 0.000 0.803 141 A CB 1.359 20.376 19.000 0.028 0.000 1.208 141 A HN 1.292 nan 8.150 nan 0.000 0.477 142 A N 2.259 125.127 122.820 0.080 0.000 1.958 142 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 142 A C 1.977 179.613 177.584 0.086 0.000 1.178 142 A CA 2.242 54.356 52.037 0.128 0.000 0.642 142 A CB -0.763 18.348 19.000 0.184 0.000 0.816 142 A HN 1.126 nan 8.150 nan 0.000 0.453 143 M N -0.322 119.324 119.600 0.077 0.000 2.267 143 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 143 M C 1.028 177.385 176.300 0.096 0.000 1.063 143 M CA 2.284 57.632 55.300 0.080 0.000 1.090 143 M CB -0.411 32.227 32.600 0.064 0.000 1.392 143 M HN 0.572 nan 8.290 nan 0.000 0.422 144 N N -0.631 118.086 118.700 0.028 0.000 2.325 144 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 144 N C 1.356 176.666 175.510 -0.334 0.000 1.088 144 N CA 0.228 53.220 53.050 -0.097 0.000 0.879 144 N CB 0.337 38.811 38.487 -0.021 0.000 0.983 144 N HN 0.323 nan 8.380 nan 0.000 0.471 145 L N -0.992 120.147 121.223 -0.140 0.000 2.130 145 L HA 0.139 4.479 4.340 -0.000 0.000 0.200 145 L C 0.734 177.573 176.870 -0.051 0.000 1.075 145 L CA 0.739 55.520 54.840 -0.098 0.000 0.768 145 L CB 0.182 42.181 42.059 -0.099 0.000 0.933 145 L HN 0.041 nan 8.230 nan 0.000 0.451 146 T N 0.177 114.713 114.554 -0.030 0.000 2.993 146 T HA 0.342 4.692 4.350 -0.000 0.000 0.312 146 T C -1.297 173.442 174.700 0.065 0.000 1.115 146 T CA -0.788 61.323 62.100 0.019 0.000 1.027 146 T CB 1.216 69.921 68.868 -0.272 0.000 1.116 146 T HN 0.256 nan 8.240 nan 0.000 0.464 147 K N 3.564 123.937 120.400 -0.046 0.000 2.842 147 K HA 0.612 4.932 4.320 -0.000 0.000 0.176 147 K C 0.812 177.339 176.600 -0.121 0.000 1.080 147 K CA -0.513 55.716 56.287 -0.097 0.000 0.954 147 K CB 0.500 32.876 32.500 -0.207 0.000 1.203 147 K HN 1.019 nan 8.250 nan 0.000 0.611 148 G N 2.872 111.638 108.800 -0.057 0.000 2.575 148 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.267 148 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.267 148 G C 0.614 175.482 174.900 -0.053 0.000 1.264 148 G CA 0.492 45.571 45.100 -0.036 0.000 0.935 148 G HN 0.777 nan 8.290 nan 0.000 0.568 149 E N 0.531 120.723 120.200 -0.013 0.000 2.516 149 E HA 0.386 4.736 4.350 -0.000 0.000 0.199 149 E C 1.206 177.849 176.600 0.072 0.000 1.069 149 E CA 0.639 57.067 56.400 0.047 0.000 0.876 149 E CB -0.077 29.649 29.700 0.042 0.000 0.843 149 E HN 1.234 nan 8.360 nan 0.000 0.530 150 A N 1.498 124.278 122.820 -0.066 0.000 2.354 150 A HA 0.536 4.856 4.320 -0.000 0.000 0.281 150 A C 0.245 177.592 177.584 -0.395 0.000 1.174 150 A CA -0.104 51.828 52.037 -0.174 0.000 0.828 150 A CB 0.465 19.331 19.000 -0.223 0.000 1.099 150 A HN 0.358 nan 8.150 nan 0.000 0.516 151 A N 3.319 125.862 122.820 -0.462 0.000 2.354 151 A HA 0.542 4.862 4.320 -0.000 0.000 0.269 151 A C 0.137 177.152 177.584 -0.948 0.000 1.109 151 A CA -0.359 51.082 52.037 -0.993 0.000 0.800 151 A CB 0.068 18.341 19.000 -1.213 0.000 1.045 151 A HN 0.888 nan 8.150 nan 0.000 0.489 152 H N 1.225 119.581 119.070 -1.190 0.000 2.481 152 H HA 0.402 4.958 4.556 -0.000 0.000 0.339 152 H C -0.106 174.490 175.328 -1.220 0.000 1.131 152 H CA -0.020 55.240 56.048 -1.313 0.000 1.301 152 H CB 1.518 29.966 29.762 -2.191 0.000 1.476 152 H HN 0.734 nan 8.280 nan 0.000 0.529 153 K N 1.654 121.644 120.400 -0.683 0.000 2.318 153 K HA 0.416 4.736 4.320 -0.000 0.000 0.249 153 K C -1.127 175.264 176.600 -0.349 0.000 0.942 153 K CA -0.729 55.270 56.287 -0.481 0.000 0.808 153 K CB 1.500 33.860 32.500 -0.233 0.000 1.189 153 K HN 0.064 nan 8.250 nan 0.000 0.428 154 F N 1.295 121.184 119.950 -0.101 0.000 2.382 154 F HA 0.227 4.754 4.527 -0.000 0.000 0.331 154 F C 0.692 176.437 175.800 -0.091 0.000 1.121 154 F CA -0.086 57.915 58.000 0.001 0.000 1.183 154 F CB 0.847 39.827 39.000 -0.034 0.000 1.207 154 F HN 0.433 nan 8.300 nan 0.000 0.555 155 E N 3.277 123.582 120.200 0.174 0.000 2.207 155 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 155 E C -1.924 174.696 176.600 0.033 0.000 0.927 155 E CA -2.010 54.427 56.400 0.061 0.000 0.799 155 E CB 1.467 31.198 29.700 0.051 0.000 1.172 155 E HN 0.213 nan 8.360 nan 0.000 0.404 156 P HA -0.067 nan 4.420 nan 0.000 0.237 156 P C 0.222 177.513 177.300 -0.015 0.000 1.178 156 P CA 0.812 63.899 63.100 -0.022 0.000 0.766 156 P CB 0.399 32.087 31.700 -0.021 0.000 0.876 157 T N -3.783 110.772 114.554 0.000 0.000 2.864 157 T HA 0.452 4.801 4.350 -0.000 0.000 0.289 157 T C -0.192 174.515 174.700 0.011 0.000 1.082 157 T CA -1.094 61.007 62.100 0.001 0.000 1.009 157 T CB 1.694 70.562 68.868 0.001 0.000 1.234 157 T HN -0.188 nan 8.240 nan 0.000 0.526 158 K N 1.368 121.772 120.400 0.007 0.000 2.319 158 K HA 0.433 4.753 4.320 -0.000 0.000 0.265 158 K C 0.674 177.284 176.600 0.016 0.000 1.000 158 K CA -0.373 55.921 56.287 0.011 0.000 0.943 158 K CB 0.335 32.837 32.500 0.004 0.000 0.950 158 K HN 0.847 nan 8.250 nan 0.000 0.485 159 T N -1.622 112.945 114.554 0.021 0.000 2.936 159 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 159 T C 0.452 175.156 174.700 0.007 0.000 1.003 159 T CA -0.931 61.181 62.100 0.019 0.000 1.005 159 T CB 1.054 69.942 68.868 0.033 0.000 1.097 159 T HN 0.507 nan 8.240 nan 0.000 0.532 160 N N -0.759 117.941 118.700 -0.000 0.000 2.129 160 N HA 0.180 4.920 4.740 -0.000 0.000 0.222 160 N C 1.114 176.609 175.510 -0.025 0.000 1.303 160 N CA -0.060 52.983 53.050 -0.011 0.000 0.897 160 N CB 0.298 38.778 38.487 -0.012 0.000 1.093 160 N HN 0.916 nan 8.380 nan 0.000 0.501 161 G N 1.804 110.591 108.800 -0.022 0.000 2.497 161 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.228 161 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.228 161 G C 1.050 175.899 174.900 -0.085 0.000 1.190 161 G CA 0.055 45.130 45.100 -0.041 0.000 0.857 161 G HN 0.041 nan 8.290 nan 0.000 0.526 162 E N 0.686 120.787 120.200 -0.165 0.000 2.007 162 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 162 E C 1.067 177.422 176.600 -0.409 0.000 0.999 162 E CA 1.302 57.487 56.400 -0.359 0.000 0.811 162 E CB -0.029 29.334 29.700 -0.562 0.000 0.762 162 E HN 0.673 nan 8.360 nan 0.000 0.450 163 H N -0.141 118.934 119.070 0.008 0.000 2.467 163 H HA 0.303 4.859 4.556 -0.000 0.000 0.275 163 H C -0.176 175.156 175.328 0.006 0.000 1.131 163 H CA -0.098 55.955 56.048 0.008 0.000 0.989 163 H CB 0.106 29.874 29.762 0.011 0.000 1.696 163 H HN -0.072 nan 8.280 nan 0.000 0.574 164 T N 0.977 115.566 114.554 0.057 0.000 2.874 164 T HA 0.298 4.648 4.350 -0.000 0.000 0.281 164 T C 0.778 175.503 174.700 0.041 0.000 0.994 164 T CA -0.481 61.643 62.100 0.041 0.000 1.015 164 T CB 2.140 71.021 68.868 0.021 0.000 1.028 164 T HN -0.074 nan 8.240 nan 0.000 0.523 165 V N 2.314 122.256 119.914 0.047 0.000 2.546 165 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 165 V C 0.549 176.678 176.094 0.059 0.000 1.050 165 V CA -0.610 61.714 62.300 0.040 0.000 0.981 165 V CB 1.323 33.174 31.823 0.046 0.000 0.990 165 V HN 0.744 nan 8.190 nan 0.000 0.474 166 Q N 2.862 122.680 119.800 0.030 0.000 2.580 166 Q HA 0.051 4.391 4.340 -0.000 0.000 0.232 166 Q C 1.135 177.193 176.000 0.097 0.000 1.326 166 Q CA 0.469 56.299 55.803 0.044 0.000 0.887 166 Q CB -0.160 28.589 28.738 0.018 0.000 1.617 166 Q HN 0.807 nan 8.270 nan 0.000 0.554 167 S N 2.929 118.723 115.700 0.157 0.000 2.584 167 S HA -0.051 4.419 4.470 -0.000 0.000 0.240 167 S C 0.833 175.611 174.600 0.298 0.000 0.975 167 S CA -0.120 58.261 58.200 0.303 0.000 0.949 167 S CB -0.380 62.964 63.200 0.241 0.000 0.761 167 S HN 0.765 nan 8.310 nan 0.000 0.536 168 I N 2.412 123.062 120.570 0.134 0.000 2.752 168 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 168 I C 1.305 177.415 176.117 -0.011 0.000 1.180 168 I CA -0.169 61.163 61.300 0.053 0.000 1.404 168 I CB 0.558 38.563 38.000 0.010 0.000 1.389 168 I HN -0.061 nan 8.210 nan 0.000 0.549 169 V N 7.684 127.553 119.914 -0.076 0.000 2.231 169 V HA -0.414 3.706 4.120 -0.000 0.000 0.248 169 V C 2.527 178.439 176.094 -0.304 0.000 1.054 169 V CA 2.379 64.495 62.300 -0.308 0.000 1.015 169 V CB -1.400 30.253 31.823 -0.282 0.000 0.638 169 V HN 1.111 nan 8.190 nan 0.000 0.444 170 C N 0.524 119.705 119.300 -0.197 0.000 2.397 170 C HA -0.245 4.214 4.460 -0.000 0.000 0.282 170 C C 1.911 176.822 174.990 -0.132 0.000 1.252 170 C CA 1.733 60.656 59.018 -0.158 0.000 1.811 170 C CB -2.260 25.418 27.740 -0.103 0.000 2.027 170 C HN 0.729 nan 8.230 nan 0.000 0.503 171 N N 0.547 119.169 118.700 -0.130 0.000 2.184 171 N HA 0.400 5.140 4.740 -0.000 0.000 0.206 171 N C 1.110 176.544 175.510 -0.128 0.000 1.151 171 N CA 0.515 53.507 53.050 -0.096 0.000 0.878 171 N CB 0.246 38.699 38.487 -0.056 0.000 1.014 171 N HN 0.601 nan 8.380 nan 0.000 0.512 172 A N 0.987 123.655 122.820 -0.253 0.000 2.799 172 A HA -0.231 4.089 4.320 -0.000 0.000 0.274 172 A C 1.448 178.960 177.584 -0.119 0.000 1.393 172 A CA 1.164 52.981 52.037 -0.367 0.000 0.909 172 A CB -2.210 16.645 19.000 -0.242 0.000 1.012 172 A HN 0.628 nan 8.150 nan 0.000 0.653 173 G N -3.132 105.640 108.800 -0.046 0.000 2.225 173 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.267 173 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.267 173 G C 0.386 175.239 174.900 -0.079 0.000 1.024 173 G CA 1.157 46.235 45.100 -0.036 0.000 0.784 173 G HN 1.347 nan 8.290 nan 0.000 0.507 174 M N -1.063 118.503 119.600 -0.056 0.000 2.241 174 M HA 0.359 4.838 4.480 -0.000 0.000 0.374 174 M C 1.532 177.822 176.300 -0.017 0.000 0.922 174 M CA 0.528 55.806 55.300 -0.036 0.000 1.031 174 M CB 1.191 33.778 32.600 -0.021 0.000 1.864 174 M HN 1.194 nan 8.290 nan 0.000 0.636 175 G N 2.366 111.152 108.800 -0.022 0.000 2.182 175 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.248 175 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.248 175 G C -0.220 174.675 174.900 -0.009 0.000 1.042 175 G CA 0.279 45.370 45.100 -0.014 0.000 0.775 175 G HN 0.567 nan 8.290 nan 0.000 0.501 176 V N -3.568 116.338 119.914 -0.013 0.000 3.105 176 V HA 1.031 5.151 4.120 -0.000 0.000 0.311 176 V C 0.706 176.791 176.094 -0.014 0.000 1.287 176 V CA -0.545 61.752 62.300 -0.004 0.000 1.066 176 V CB 1.531 33.364 31.823 0.016 0.000 1.105 176 V HN 1.403 nan 8.190 nan 0.000 0.462 177 G N -0.467 108.331 108.800 -0.002 0.000 2.338 177 G HA2 0.482 4.442 3.960 -0.000 0.000 0.298 177 G HA3 0.482 4.442 3.960 -0.000 0.000 0.298 177 G C 0.518 175.430 174.900 0.020 0.000 1.140 177 G CA 0.041 45.142 45.100 0.002 0.000 0.860 177 G HN 1.039 nan 8.290 nan 0.000 0.470 178 V N 3.248 123.169 119.914 0.012 0.000 2.490 178 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 178 V C 2.865 179.103 176.094 0.241 0.000 1.061 178 V CA 2.208 64.548 62.300 0.065 0.000 1.064 178 V CB -0.734 31.062 31.823 -0.046 0.000 0.670 178 V HN 0.783 nan 8.190 nan 0.000 0.461 179 G N 0.221 109.163 108.800 0.236 0.000 2.625 179 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 179 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 179 G C 1.130 176.098 174.900 0.113 0.000 1.132 179 G CA 0.475 45.735 45.100 0.266 0.000 0.782 179 G HN 0.564 nan 8.290 nan 0.000 0.538 180 N N -0.006 118.729 118.700 0.058 0.000 2.236 180 N HA 0.143 4.882 4.740 -0.000 0.000 0.196 180 N C 1.728 177.194 175.510 -0.074 0.000 1.114 180 N CA -0.131 52.910 53.050 -0.015 0.000 0.859 180 N CB 0.461 38.934 38.487 -0.023 0.000 0.982 180 N HN 0.260 nan 8.380 nan 0.000 0.493 181 L N 1.023 122.231 121.223 -0.026 0.000 2.549 181 L HA -0.056 4.284 4.340 -0.000 0.000 0.229 181 L C 1.930 178.684 176.870 -0.192 0.000 1.158 181 L CA 0.919 55.759 54.840 -0.001 0.000 0.842 181 L CB -0.713 41.388 42.059 0.070 0.000 0.952 181 L HN 0.191 nan 8.230 nan 0.000 0.452 182 T N -2.948 111.410 114.554 -0.327 0.000 3.155 182 T HA -0.141 4.209 4.350 -0.000 0.000 0.264 182 T C 1.561 176.041 174.700 -0.366 0.000 1.160 182 T CA 0.485 62.182 62.100 -0.672 0.000 1.075 182 T CB -0.330 68.358 68.868 -0.300 0.000 0.921 182 T HN 0.381 nan 8.240 nan 0.000 0.533 183 I N -0.438 119.960 120.570 -0.286 0.000 3.564 183 I HA 0.203 4.373 4.170 -0.000 0.000 0.294 183 I C -0.454 175.537 176.117 -0.209 0.000 1.289 183 I CA -0.146 61.009 61.300 -0.242 0.000 1.325 183 I CB 0.105 37.900 38.000 -0.341 0.000 1.039 183 I HN 0.154 nan 8.210 nan 0.000 0.474 184 Y N 0.746 121.040 120.300 -0.011 0.000 2.496 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.331 184 Y C -2.236 173.652 175.900 -0.020 0.000 1.140 184 Y CA -3.461 54.644 58.100 0.007 0.000 1.166 184 Y CB -0.184 38.278 38.460 0.004 0.000 1.249 184 Y HN -0.112 nan 8.280 nan 0.000 0.479 185 P HA 0.027 nan 4.420 nan 0.000 0.258 185 P C -0.783 176.545 177.300 0.046 0.000 1.187 185 P CA 1.041 64.068 63.100 -0.122 0.000 0.767 185 P CB 0.040 31.534 31.700 -0.344 0.000 0.770 186 H N 1.757 120.753 119.070 -0.123 0.000 2.918 186 H HA 0.588 5.144 4.556 -0.000 0.000 0.303 186 H C -1.415 173.838 175.328 -0.126 0.000 1.380 186 H CA -0.851 55.111 56.048 -0.143 0.000 1.134 186 H CB 1.262 30.910 29.762 -0.190 0.000 1.842 186 H HN 0.330 nan 8.280 nan 0.000 0.533 187 Q N -0.272 119.353 119.800 -0.293 0.000 2.575 187 Q HA 0.253 4.593 4.340 -0.000 0.000 0.290 187 Q C -1.668 174.214 176.000 -0.198 0.000 0.963 187 Q CA -0.691 54.980 55.803 -0.219 0.000 0.783 187 Q CB 2.838 31.514 28.738 -0.103 0.000 1.467 187 Q HN 0.549 nan 8.270 nan 0.000 0.402 188 W N 1.130 122.415 121.300 -0.026 0.000 2.655 188 W HA 0.643 5.303 4.660 -0.000 0.000 0.358 188 W C -0.134 176.395 176.519 0.016 0.000 1.100 188 W CA -0.388 56.965 57.345 0.013 0.000 1.195 188 W CB 0.948 30.410 29.460 0.004 0.000 1.403 188 W HN 0.381 nan 8.180 nan 0.000 0.589 189 I N 3.083 123.825 120.570 0.288 0.000 2.750 189 I HA 0.064 4.234 4.170 -0.000 0.000 0.279 189 I C -0.312 175.959 176.117 0.257 0.000 1.206 189 I CA -0.623 60.797 61.300 0.199 0.000 1.101 189 I CB 0.180 38.252 38.000 0.120 0.000 1.431 189 I HN 0.324 nan 8.210 nan 0.000 0.551 190 N N 4.759 123.595 118.700 0.227 0.000 2.448 190 N HA 0.209 4.949 4.740 -0.000 0.000 0.250 190 N C 1.165 176.775 175.510 0.167 0.000 1.136 190 N CA -0.076 53.093 53.050 0.200 0.000 0.953 190 N CB 0.636 39.194 38.487 0.118 0.000 1.251 190 N HN 0.491 nan 8.380 nan 0.000 0.502 191 L N 2.335 123.686 121.223 0.214 0.000 2.171 191 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 191 L C 2.316 179.249 176.870 0.104 0.000 1.084 191 L CA 1.580 56.522 54.840 0.170 0.000 0.771 191 L CB -0.432 41.745 42.059 0.197 0.000 0.890 191 L HN 0.677 nan 8.230 nan 0.000 0.437 192 R N -0.331 120.221 120.500 0.087 0.000 2.316 192 R HA -0.068 4.272 4.340 -0.000 0.000 0.202 192 R C 1.565 177.884 176.300 0.032 0.000 1.029 192 R CA 1.475 57.602 56.100 0.044 0.000 1.018 192 R CB -0.331 29.985 30.300 0.027 0.000 0.888 192 R HN 0.502 nan 8.270 nan 0.000 0.471 193 T N -4.509 110.074 114.554 0.047 0.000 3.098 193 T HA 0.188 4.538 4.350 -0.000 0.000 0.256 193 T C 0.578 175.306 174.700 0.046 0.000 0.921 193 T CA -0.437 61.685 62.100 0.036 0.000 0.916 193 T CB -0.159 68.726 68.868 0.028 0.000 1.246 193 T HN 0.180 nan 8.240 nan 0.000 0.511 194 N N 0.997 119.738 118.700 0.068 0.000 2.514 194 N HA 0.439 5.179 4.740 -0.000 0.000 0.299 194 N C 0.279 175.826 175.510 0.062 0.000 1.292 194 N CA -0.441 52.650 53.050 0.069 0.000 0.963 194 N CB 0.671 39.214 38.487 0.093 0.000 1.124 194 N HN 0.274 nan 8.380 nan 0.000 0.580 195 N N -0.684 118.047 118.700 0.052 0.000 1.874 195 N HA -0.012 4.728 4.740 -0.000 0.000 0.244 195 N C -1.293 174.218 175.510 0.003 0.000 1.422 195 N CA 0.119 53.190 53.050 0.035 0.000 0.727 195 N CB 0.045 38.548 38.487 0.028 0.000 1.128 195 N HN 0.683 nan 8.380 nan 0.000 0.566 196 C N -0.507 118.791 119.300 -0.003 0.000 3.211 196 C HA 0.905 5.365 4.460 -0.000 0.000 0.350 196 C C -1.649 173.313 174.990 -0.047 0.000 1.413 196 C CA -0.402 58.566 59.018 -0.084 0.000 1.203 196 C CB 1.121 28.787 27.740 -0.124 0.000 1.506 196 C HN 0.377 nan 8.230 nan 0.000 0.448 197 A N 0.727 123.481 122.820 -0.110 0.000 2.459 197 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 197 A C -0.452 177.128 177.584 -0.007 0.000 1.039 197 A CA 0.442 52.454 52.037 -0.040 0.000 0.698 197 A CB 1.266 20.234 19.000 -0.053 0.000 1.261 197 A HN 2.360 nan 8.150 nan 0.000 0.405 198 T N -0.263 114.321 114.554 0.049 0.000 2.841 198 T HA 0.804 5.154 4.350 -0.000 0.000 0.283 198 T C -0.626 174.055 174.700 -0.033 0.000 1.000 198 T CA -0.496 61.646 62.100 0.070 0.000 0.977 198 T CB 0.829 69.761 68.868 0.107 0.000 0.979 198 T HN 0.543 nan 8.240 nan 0.000 0.446 199 I N 2.603 123.127 120.570 -0.077 0.000 2.548 199 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 199 I C -0.846 175.138 176.117 -0.222 0.000 1.103 199 I CA -1.305 59.903 61.300 -0.153 0.000 1.049 199 I CB 2.581 40.480 38.000 -0.169 0.000 1.232 199 I HN 0.450 nan 8.210 nan 0.000 0.429 200 V N 6.549 126.283 119.914 -0.300 0.000 2.320 200 V HA 0.320 4.440 4.120 -0.000 0.000 0.265 200 V C 0.382 176.216 176.094 -0.433 0.000 1.048 200 V CA -0.271 61.757 62.300 -0.454 0.000 0.865 200 V CB 0.893 32.242 31.823 -0.789 0.000 1.043 200 V HN 0.596 nan 8.190 nan 0.000 0.474 201 M N 8.594 127.958 119.600 -0.393 0.000 2.144 201 M HA 0.423 4.903 4.480 -0.000 0.000 0.356 201 M C -2.421 173.701 176.300 -0.296 0.000 1.217 201 M CA -2.306 52.767 55.300 -0.378 0.000 1.087 201 M CB 1.755 34.027 32.600 -0.547 0.000 1.609 201 M HN 0.310 nan 8.290 nan 0.000 0.467 202 P HA 0.120 nan 4.420 nan 0.000 0.282 202 P C -1.002 176.277 177.300 -0.035 0.000 1.259 202 P CA -0.528 62.501 63.100 -0.119 0.000 0.826 202 P CB 0.694 32.366 31.700 -0.047 0.000 1.064 203 Y N 1.971 122.208 120.300 -0.105 0.000 2.770 203 Y HA 0.124 4.674 4.550 -0.000 0.000 0.342 203 Y C -0.541 175.363 175.900 0.006 0.000 1.221 203 Y CA 0.573 58.643 58.100 -0.050 0.000 1.560 203 Y CB -0.317 38.100 38.460 -0.071 0.000 1.213 203 Y HN -0.004 nan 8.280 nan 0.000 0.525 204 V N 7.519 127.183 119.914 -0.417 0.000 2.378 204 V HA 0.406 4.526 4.120 -0.000 0.000 0.288 204 V C -0.534 175.304 176.094 -0.426 0.000 1.016 204 V CA -0.675 61.455 62.300 -0.282 0.000 0.840 204 V CB 1.165 32.953 31.823 -0.058 0.000 0.994 204 V HN 0.862 nan 8.190 nan 0.000 0.431 205 N N 1.962 120.465 118.700 -0.327 0.000 3.265 205 N HA 0.173 4.913 4.740 -0.000 0.000 0.235 205 N C 0.420 175.920 175.510 -0.016 0.000 1.343 205 N CA 0.134 53.077 53.050 -0.178 0.000 0.904 205 N CB 1.808 40.116 38.487 -0.298 0.000 1.492 205 N HN 0.397 nan 8.380 nan 0.000 0.504 206 S N -0.536 115.190 115.700 0.044 0.000 2.671 206 S HA 0.357 4.827 4.470 -0.000 0.000 0.220 206 S C -0.101 174.546 174.600 0.080 0.000 0.951 206 S CA -0.064 58.167 58.200 0.052 0.000 0.932 206 S CB -0.460 62.765 63.200 0.042 0.000 0.777 206 S HN 0.300 nan 8.310 nan 0.000 0.508 207 V N 1.236 121.226 119.914 0.127 0.000 2.888 207 V HA 0.354 4.474 4.120 -0.000 0.000 0.309 207 V C -1.961 174.270 176.094 0.228 0.000 1.114 207 V CA -1.838 60.549 62.300 0.145 0.000 0.940 207 V CB 2.102 34.003 31.823 0.131 0.000 1.021 207 V HN -0.046 nan 8.190 nan 0.000 0.426 208 P HA -0.074 nan 4.420 nan 0.000 0.216 208 P C 0.168 177.462 177.300 -0.009 0.000 1.153 208 P CA 1.742 64.895 63.100 0.088 0.000 0.858 208 P CB 0.184 31.899 31.700 0.025 0.000 0.789 209 M N -3.427 116.186 119.600 0.022 0.000 2.779 209 M HA 0.410 4.890 4.480 -0.000 0.000 0.277 209 M C -1.237 175.103 176.300 0.066 0.000 1.284 209 M CA -0.753 54.516 55.300 -0.052 0.000 0.801 209 M CB 2.723 35.239 32.600 -0.140 0.000 1.712 209 M HN -0.303 nan 8.290 nan 0.000 0.453 210 D N 0.032 120.448 120.400 0.027 0.000 2.742 210 D HA 0.153 4.793 4.640 -0.000 0.000 0.262 210 D C -1.920 174.360 176.300 -0.032 0.000 1.240 210 D CA -0.470 53.550 54.000 0.034 0.000 0.752 210 D CB 1.835 42.770 40.800 0.225 0.000 1.290 210 D HN 0.630 nan 8.370 nan 0.000 0.420 211 N N 1.131 119.807 118.700 -0.040 0.000 2.479 211 N HA 0.099 4.839 4.740 -0.000 0.000 0.257 211 N C 0.804 176.317 175.510 0.006 0.000 1.232 211 N CA 0.374 53.409 53.050 -0.024 0.000 0.920 211 N CB 0.842 39.359 38.487 0.050 0.000 1.105 211 N HN 0.422 nan 8.380 nan 0.000 0.444 212 M N 2.188 121.746 119.600 -0.070 0.000 2.441 212 M HA 0.095 4.575 4.480 -0.000 0.000 0.244 212 M C 0.373 176.521 176.300 -0.254 0.000 1.122 212 M CA 0.183 55.393 55.300 -0.151 0.000 1.041 212 M CB 0.286 32.748 32.600 -0.230 0.000 1.438 212 M HN 0.408 nan 8.290 nan 0.000 0.484 213 F N -0.033 119.873 119.950 -0.073 0.000 2.453 213 F HA 0.204 4.731 4.527 -0.000 0.000 0.284 213 F C 2.509 178.216 175.800 -0.154 0.000 1.065 213 F CA 0.632 58.563 58.000 -0.115 0.000 1.411 213 F CB -0.239 38.571 39.000 -0.316 0.000 1.131 213 F HN 0.011 nan 8.300 nan 0.000 0.582 214 R N -0.262 120.253 120.500 0.024 0.000 2.153 214 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 214 R C 0.064 176.220 176.300 -0.240 0.000 1.072 214 R CA 0.899 56.946 56.100 -0.090 0.000 0.990 214 R CB -0.289 29.998 30.300 -0.022 0.000 0.889 214 R HN 0.330 nan 8.270 nan 0.000 0.452 215 H N -0.806 118.084 119.070 -0.300 0.000 2.489 215 H HA 0.186 4.742 4.556 -0.000 0.000 0.343 215 H C -1.387 173.781 175.328 -0.267 0.000 1.086 215 H CA -0.992 54.868 56.048 -0.314 0.000 1.198 215 H CB 0.945 30.647 29.762 -0.100 0.000 1.490 215 H HN 0.002 nan 8.280 nan 0.000 0.504 216 Y N 4.454 124.911 120.300 0.262 0.000 2.804 216 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 216 Y C 1.018 176.871 175.900 -0.079 0.000 1.092 216 Y CA -0.975 57.150 58.100 0.042 0.000 1.315 216 Y CB -0.067 38.431 38.460 0.064 0.000 1.188 216 Y HN 0.711 nan 8.280 nan 0.000 0.512 217 N N 2.256 120.855 118.700 -0.169 0.000 2.060 217 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 217 N C -0.303 175.301 175.510 0.157 0.000 1.028 217 N CA 1.988 54.940 53.050 -0.164 0.000 0.861 217 N CB -0.138 38.353 38.487 0.006 0.000 1.029 217 N HN 0.571 nan 8.380 nan 0.000 0.428 218 F N -3.940 116.063 119.950 0.088 0.000 2.668 218 F HA 0.609 5.136 4.527 -0.000 0.000 0.309 218 F C -1.316 174.591 175.800 0.179 0.000 1.117 218 F CA -1.164 56.886 58.000 0.085 0.000 0.951 218 F CB 1.147 40.167 39.000 0.034 0.000 1.323 218 F HN -0.398 nan 8.300 nan 0.000 0.451 219 T N 3.614 118.321 114.554 0.256 0.000 2.807 219 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 219 T C -1.304 173.643 174.700 0.413 0.000 0.993 219 T CA -0.420 61.819 62.100 0.232 0.000 0.970 219 T CB 1.428 70.352 68.868 0.092 0.000 0.950 219 T HN 0.765 nan 8.240 nan 0.000 0.441 220 L N 5.001 126.562 121.223 0.562 0.000 2.260 220 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 220 L C -0.715 176.530 176.870 0.624 0.000 1.057 220 L CA -0.053 55.135 54.840 0.579 0.000 0.811 220 L CB 0.148 42.598 42.059 0.651 0.000 1.184 220 L HN 0.642 nan 8.230 nan 0.000 0.429 221 M N 5.697 125.574 119.600 0.462 0.000 2.311 221 M HA 0.468 4.948 4.480 -0.000 0.000 0.325 221 M C -0.986 175.568 176.300 0.423 0.000 1.061 221 M CA -0.814 54.793 55.300 0.512 0.000 0.957 221 M CB 2.102 34.953 32.600 0.418 0.000 1.646 221 M HN 0.246 nan 8.290 nan 0.000 0.434 222 V N 5.351 125.581 119.914 0.528 0.000 2.266 222 V HA 0.445 4.565 4.120 -0.000 0.000 0.271 222 V C -0.370 175.914 176.094 0.317 0.000 1.032 222 V CA -0.326 62.222 62.300 0.414 0.000 0.806 222 V CB 0.545 32.714 31.823 0.577 0.000 1.052 222 V HN 0.723 nan 8.190 nan 0.000 0.449 223 I N 7.195 127.867 120.570 0.170 0.000 2.339 223 I HA 0.406 4.575 4.170 -0.000 0.000 0.290 223 I C -2.276 173.927 176.117 0.144 0.000 0.994 223 I CA -2.068 59.273 61.300 0.069 0.000 1.191 223 I CB 2.576 40.583 38.000 0.011 0.000 1.343 223 I HN 0.337 nan 8.210 nan 0.000 0.458 224 P HA 0.157 nan 4.420 nan 0.000 0.287 224 P C -0.258 177.205 177.300 0.272 0.000 1.294 224 P CA -0.112 63.098 63.100 0.182 0.000 0.776 224 P CB 0.898 32.664 31.700 0.109 0.000 0.889 225 F N 2.298 122.400 119.950 0.253 0.000 2.714 225 F HA 0.285 4.812 4.527 -0.000 0.000 0.294 225 F C 1.458 177.381 175.800 0.206 0.000 1.120 225 F CA 0.288 58.431 58.000 0.239 0.000 1.398 225 F CB 0.146 39.359 39.000 0.355 0.000 1.120 225 F HN 0.288 nan 8.300 nan 0.000 0.589 226 A N 0.909 123.991 122.820 0.437 0.000 2.323 226 A HA 0.598 4.918 4.320 -0.000 0.000 0.305 226 A C -2.560 175.244 177.584 0.367 0.000 1.275 226 A CA -1.662 50.568 52.037 0.322 0.000 0.804 226 A CB -0.077 19.097 19.000 0.290 0.000 1.152 226 A HN -0.154 nan 8.150 nan 0.000 0.487 227 P HA 0.044 nan 4.420 nan 0.000 0.264 227 P C -0.025 177.326 177.300 0.084 0.000 1.183 227 P CA -0.024 63.204 63.100 0.213 0.000 0.763 227 P CB 0.362 32.118 31.700 0.093 0.000 0.807 228 L N 3.967 125.135 121.223 -0.092 0.000 2.499 228 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 228 L C 0.028 176.703 176.870 -0.325 0.000 1.195 228 L CA 0.989 55.510 54.840 -0.532 0.000 0.882 228 L CB -0.424 40.892 42.059 -1.239 0.000 1.133 228 L HN 0.335 nan 8.230 nan 0.000 0.483 229 D N 2.525 122.764 120.400 -0.268 0.000 2.599 229 D HA 0.669 5.309 4.640 -0.000 0.000 0.252 229 D C -1.647 174.475 176.300 -0.296 0.000 1.232 229 D CA -0.028 53.737 54.000 -0.391 0.000 0.819 229 D CB 1.239 41.905 40.800 -0.224 0.000 1.401 229 D HN 0.443 nan 8.370 nan 0.000 0.429 230 Y N -1.230 118.971 120.300 -0.165 0.000 2.814 230 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 230 Y C -1.147 174.664 175.900 -0.149 0.000 1.245 230 Y CA -1.304 56.650 58.100 -0.244 0.000 1.086 230 Y CB -0.009 38.120 38.460 -0.553 0.000 1.373 230 Y HN 0.442 nan 8.280 nan 0.000 0.451 231 A N 1.174 124.073 122.820 0.132 0.000 2.274 231 A HA 0.900 5.220 4.320 -0.000 0.000 0.297 231 A C 0.152 177.813 177.584 0.128 0.000 1.191 231 A CA -0.485 51.603 52.037 0.084 0.000 0.889 231 A CB -0.214 18.809 19.000 0.038 0.000 1.294 231 A HN 1.611 nan 8.150 nan 0.000 0.506 232 A N -1.618 121.237 122.820 0.059 0.000 2.386 232 A HA 0.467 4.787 4.320 -0.000 0.000 0.248 232 A C 0.611 178.196 177.584 0.002 0.000 1.082 232 A CA 0.625 52.690 52.037 0.047 0.000 0.789 232 A CB -0.316 18.697 19.000 0.022 0.000 1.025 232 A HN 1.090 nan 8.150 nan 0.000 0.490 233 Q N -2.007 117.790 119.800 -0.005 0.000 2.362 233 Q HA -0.244 4.096 4.340 -0.000 0.000 0.220 233 Q C 0.336 176.297 176.000 -0.066 0.000 0.713 233 Q CA 0.851 56.633 55.803 -0.035 0.000 1.345 233 Q CB -2.252 26.461 28.738 -0.042 0.000 1.570 233 Q HN 1.382 nan 8.270 nan 0.000 0.701 234 A N 0.909 123.670 122.820 -0.098 0.000 2.274 234 A HA 0.534 4.854 4.320 -0.000 0.000 0.309 234 A C 0.385 177.813 177.584 -0.260 0.000 1.226 234 A CA -0.147 51.794 52.037 -0.160 0.000 0.853 234 A CB 0.909 19.756 19.000 -0.255 0.000 1.146 234 A HN 0.190 nan 8.150 nan 0.000 0.518 235 S N 2.099 117.750 115.700 -0.081 0.000 3.298 235 S HA -0.080 4.390 4.470 -0.000 0.000 0.389 235 S C 0.975 175.418 174.600 -0.261 0.000 1.186 235 S CA 0.734 58.886 58.200 -0.080 0.000 1.034 235 S CB -0.049 63.142 63.200 -0.015 0.000 0.735 235 S HN 0.782 nan 8.310 nan 0.000 0.510 236 E N 1.406 121.470 120.200 -0.227 0.000 2.442 236 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 236 E C -0.208 176.430 176.600 0.063 0.000 1.030 236 E CA 0.276 56.545 56.400 -0.218 0.000 0.869 236 E CB 0.224 29.942 29.700 0.030 0.000 0.857 236 E HN 0.737 nan 8.360 nan 0.000 0.505 237 Y N 1.521 121.798 120.300 -0.039 0.000 2.477 237 Y HA 0.227 4.777 4.550 -0.000 0.000 0.349 237 Y C -0.842 175.068 175.900 0.017 0.000 0.977 237 Y CA -0.819 57.291 58.100 0.017 0.000 1.214 237 Y CB 0.501 38.966 38.460 0.009 0.000 1.124 237 Y HN -0.340 nan 8.280 nan 0.000 0.521 238 V N 9.922 129.632 119.914 -0.340 0.000 2.289 238 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 238 V C -2.230 173.681 176.094 -0.306 0.000 1.026 238 V CA -1.657 60.476 62.300 -0.278 0.000 0.807 238 V CB 0.901 32.695 31.823 -0.049 0.000 1.044 238 V HN 0.663 nan 8.190 nan 0.000 0.443 239 P HA 0.361 nan 4.420 nan 0.000 0.276 239 P C -0.870 176.336 177.300 -0.156 0.000 1.244 239 P CA -0.278 62.599 63.100 -0.372 0.000 0.801 239 P CB 2.308 33.768 31.700 -0.400 0.000 1.006 240 V N 1.942 121.749 119.914 -0.177 0.000 2.380 240 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 240 V C 0.181 176.160 176.094 -0.191 0.000 1.015 240 V CA -0.274 61.915 62.300 -0.184 0.000 0.834 240 V CB 1.345 32.990 31.823 -0.297 0.000 1.009 240 V HN 0.540 nan 8.190 nan 0.000 0.428 241 T N 4.224 118.681 114.554 -0.162 0.000 2.867 241 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 241 T C -0.205 174.357 174.700 -0.229 0.000 1.000 241 T CA -0.419 61.584 62.100 -0.160 0.000 1.042 241 T CB 1.934 70.736 68.868 -0.109 0.000 0.973 241 T HN 0.303 nan 8.240 nan 0.000 0.465 242 V N 3.367 123.114 119.914 -0.278 0.000 2.417 242 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 242 V C 0.070 176.037 176.094 -0.212 0.000 1.024 242 V CA -0.634 61.450 62.300 -0.359 0.000 0.861 242 V CB 1.800 33.183 31.823 -0.734 0.000 0.985 242 V HN 1.005 nan 8.190 nan 0.000 0.436 243 T N 6.385 120.858 114.554 -0.134 0.000 2.824 243 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 243 T C -0.687 174.062 174.700 0.082 0.000 0.993 243 T CA -0.252 61.849 62.100 0.001 0.000 0.967 243 T CB 1.615 70.476 68.868 -0.012 0.000 0.960 243 T HN 0.581 nan 8.240 nan 0.000 0.441 244 I N 1.981 122.646 120.570 0.157 0.000 2.686 244 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 244 I C -1.528 174.671 176.117 0.137 0.000 1.114 244 I CA -0.996 60.370 61.300 0.110 0.000 1.038 244 I CB 1.457 39.377 38.000 -0.134 0.000 1.238 244 I HN 0.754 nan 8.210 nan 0.000 0.420 245 A N 7.890 130.701 122.820 -0.015 0.000 2.335 245 A HA 0.799 5.119 4.320 -0.000 0.000 0.304 245 A C -2.866 174.590 177.584 -0.212 0.000 1.118 245 A CA -1.635 50.223 52.037 -0.299 0.000 0.757 245 A CB 1.119 19.530 19.000 -0.982 0.000 1.188 245 A HN 0.411 nan 8.150 nan 0.000 0.460 246 P HA 0.315 nan 4.420 nan 0.000 0.269 246 P C -0.551 176.551 177.300 -0.328 0.000 1.215 246 P CA 0.395 63.322 63.100 -0.289 0.000 0.780 246 P CB 0.454 31.881 31.700 -0.454 0.000 0.898 247 M N 1.411 120.770 119.600 -0.403 0.000 2.327 247 M HA 0.268 4.748 4.480 -0.000 0.000 0.298 247 M C -0.473 175.592 176.300 -0.392 0.000 1.065 247 M CA -0.542 54.551 55.300 -0.344 0.000 0.916 247 M CB 1.693 34.090 32.600 -0.339 0.000 1.630 247 M HN 0.359 nan 8.290 nan 0.000 0.442 248 C N 2.162 121.204 119.300 -0.431 0.000 4.300 248 C HA -0.118 4.342 4.460 -0.000 0.000 0.304 248 C C 0.927 175.703 174.990 -0.357 0.000 1.367 248 C CA 0.246 58.796 59.018 -0.780 0.000 2.032 248 C CB -3.056 24.069 27.740 -1.025 0.000 1.285 248 C HN 0.950 nan 8.230 nan 0.000 0.737 249 A N 0.727 123.453 122.820 -0.157 0.000 2.444 249 A HA 0.503 4.823 4.320 -0.000 0.000 0.273 249 A C 0.295 177.694 177.584 -0.308 0.000 1.136 249 A CA 0.511 52.417 52.037 -0.219 0.000 0.799 249 A CB 0.335 19.322 19.000 -0.021 0.000 1.081 249 A HN 0.720 nan 8.150 nan 0.000 0.509 250 E N 0.748 120.625 120.200 -0.539 0.000 2.256 250 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 250 E C -1.768 174.338 176.600 -0.824 0.000 0.892 250 E CA -0.401 55.713 56.400 -0.477 0.000 0.775 250 E CB 1.888 31.465 29.700 -0.205 0.000 1.207 250 E HN 0.659 nan 8.360 nan 0.000 0.420 251 Y N 0.541 120.728 120.300 -0.189 0.000 2.492 251 Y HA 0.449 4.998 4.550 -0.000 0.000 0.346 251 Y C -0.014 175.797 175.900 -0.148 0.000 0.997 251 Y CA -0.946 56.962 58.100 -0.319 0.000 1.025 251 Y CB 1.917 39.842 38.460 -0.892 0.000 1.263 251 Y HN 0.378 nan 8.280 nan 0.000 0.454 252 N N 0.042 118.854 118.700 0.186 0.000 2.455 252 N HA 0.510 5.250 4.740 -0.000 0.000 0.278 252 N C -0.525 175.203 175.510 0.364 0.000 1.291 252 N CA -0.198 52.999 53.050 0.245 0.000 0.780 252 N CB 2.417 40.970 38.487 0.111 0.000 1.520 252 N HN 0.869 nan 8.380 nan 0.000 0.486 253 G N 0.956 109.941 108.800 0.308 0.000 2.473 253 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.289 253 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.289 253 G C -0.526 174.493 174.900 0.198 0.000 1.084 253 G CA -0.236 45.038 45.100 0.290 0.000 1.215 253 G HN 0.392 nan 8.290 nan 0.000 0.527 254 L N 1.259 122.531 121.223 0.081 0.000 2.367 254 L HA 0.904 5.244 4.340 -0.000 0.000 0.275 254 L C 0.523 177.375 176.870 -0.030 0.000 1.129 254 L CA -0.129 54.627 54.840 -0.140 0.000 0.839 254 L CB 0.595 42.571 42.059 -0.138 0.000 1.133 254 L HN 0.908 nan 8.230 nan 0.000 0.453 255 R N 3.618 124.111 120.500 -0.011 0.000 2.907 255 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 255 R C -1.342 175.021 176.300 0.105 0.000 1.031 255 R CA -0.832 55.293 56.100 0.043 0.000 0.904 255 R CB -0.117 30.204 30.300 0.034 0.000 1.358 255 R HN 0.560 nan 8.270 nan 0.000 0.438 256 L N 0.008 121.275 121.223 0.073 0.000 2.540 256 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 256 L C 0.405 177.244 176.870 -0.053 0.000 1.212 256 L CA -0.498 54.381 54.840 0.065 0.000 0.893 256 L CB 0.170 42.242 42.059 0.023 0.000 1.138 256 L HN 0.817 nan 8.230 nan 0.000 0.491 257 A N 3.643 126.287 122.820 -0.293 0.000 2.587 257 A HA -0.018 4.302 4.320 -0.000 0.000 0.233 257 A C -0.342 177.102 177.584 -0.233 0.000 1.049 257 A CA 0.011 51.669 52.037 -0.633 0.000 0.754 257 A CB -0.226 18.139 19.000 -1.057 0.000 0.977 257 A HN 0.830 nan 8.150 nan 0.000 0.509 258 Y N 2.236 122.374 120.300 -0.270 0.000 2.359 258 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 258 Y C 0.221 175.970 175.900 -0.252 0.000 1.058 258 Y CA -0.450 57.522 58.100 -0.213 0.000 1.244 258 Y CB 0.747 39.091 38.460 -0.194 0.000 1.187 258 Y HN 0.635 nan 8.280 nan 0.000 0.510 259 Q N 6.566 125.874 119.800 -0.820 0.000 2.307 259 Q HA 0.098 4.438 4.340 -0.000 0.000 0.261 259 Q C -0.247 175.078 176.000 -1.124 0.000 1.051 259 Q CA 0.108 55.474 55.803 -0.728 0.000 0.911 259 Q CB 0.849 29.323 28.738 -0.440 0.000 1.227 259 Q HN 0.862 nan 8.270 nan 0.000 0.418 260 Q N 0.000 119.345 119.800 -0.759 0.000 2.315 260 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 260 Q CA 0.000 55.507 55.803 -0.493 0.000 1.022 260 Q CB 0.000 28.625 28.738 -0.189 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481